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Ce4WO10

Alexandria ALEX

Alex-ID: agm005994592 · Space group: I4/m (#87)

Basic Information

Formula
Ce4WO10
Alex-ID
agm005994592
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
195.31
ų
Cell a
5.3879
Å
Cell b
6.5960
Å
Cell c
6.5960
Å
α angle
80.40
°
β angle
65.89
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4WO10
Ce
4.00 · 26.7%
W
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-3.4956
eV/atom
Corrected total energy
-138.7047
eV
Raw total energy
-127.3308
eV

Electronic Structure

Indirect band gap
1.6652
eV
Direct band gap
1.6880
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9951
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

CeO2 WO2

Computed at

2023-08-08 09:48:00.741345

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994592).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005994592
data_agm005994592
_cell_length_a     5.38791
_cell_length_b     6.59598
_cell_length_c     6.59598
_cell_angle_alpha  80.39759
_cell_angle_beta   65.89414
_cell_angle_gamma  65.89413
_cell_volume       195.30945
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.39921 0.80307 0.39850 1.00000
  Ce2 Ce 0.79771 0.60150 0.80307 1.00000
  Ce3 Ce 0.20229 0.39850 0.19693 1.00000
  Ce4 Ce 0.60079 0.19693 0.60150 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.66229 0.28924 0.90697 1.00000
  O3 O 0.04847 0.09303 0.28924 1.00000
  O4 O 0.43074 0.90697 0.71076 1.00000
  O5 O 0.85850 0.71076 0.09303 1.00000
  O6 O 0.33771 0.71076 0.09303 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.14150 0.28924 0.90697 1.00000
  O9 O 0.56926 0.09303 0.28924 1.00000
  O10 O 0.95153 0.90697 0.71076 1.00000
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